REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2a26_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHMASEELQK DLEEVKVLLE KATRKRVRDA LTAEKSKIET EIKNKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.643 174.600 0.071 0.000 1.055 -1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 -1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 0 H N 3.739 122.809 119.070 -0.000 0.000 3.157 0 H HA 0.312 4.868 4.556 -0.000 0.000 0.299 0 H C 1.329 176.657 175.328 -0.000 0.000 0.961 0 H CA 1.932 57.980 56.048 -0.000 0.000 1.428 0 H CB 0.126 29.888 29.762 -0.000 0.000 1.459 0 H HN 0.325 nan 8.280 nan 0.000 0.566 1 M N 1.543 120.899 119.600 -0.408 0.000 2.943 1 M HA -0.220 4.259 4.480 -0.000 0.000 0.198 1 M C 0.236 176.455 176.300 -0.136 0.000 0.606 1 M CA 1.051 56.156 55.300 -0.325 0.000 0.744 1 M CB -2.398 29.976 32.600 -0.376 0.000 2.671 1 M HN 0.689 nan 8.290 nan 0.000 0.342 2 A N 0.708 123.480 122.820 -0.080 0.000 2.445 2 A HA 0.432 4.752 4.320 -0.000 0.000 0.242 2 A C 1.456 179.016 177.584 -0.041 0.000 1.075 2 A CA 0.611 52.623 52.037 -0.041 0.000 0.777 2 A CB 0.227 19.217 19.000 -0.018 0.000 1.013 2 A HN 0.758 nan 8.150 nan 0.000 0.493 3 S N 1.092 116.775 115.700 -0.029 0.000 2.374 3 S HA -0.250 4.219 4.470 -0.000 0.000 0.227 3 S C 1.374 175.961 174.600 -0.021 0.000 1.037 3 S CA 1.917 60.102 58.200 -0.025 0.000 1.024 3 S CB -0.595 62.594 63.200 -0.018 0.000 0.861 3 S HN 0.803 nan 8.310 nan 0.000 0.456 4 E N 0.931 121.122 120.200 -0.016 0.000 2.110 4 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 4 E C 2.342 178.934 176.600 -0.013 0.000 0.988 4 E CA 1.239 57.632 56.400 -0.011 0.000 0.804 4 E CB -0.052 29.644 29.700 -0.007 0.000 0.745 4 E HN 0.539 nan 8.360 nan 0.000 0.458 5 E N 0.524 120.713 120.200 -0.017 0.000 2.072 5 E HA -0.144 4.205 4.350 -0.000 0.000 0.191 5 E C 2.276 178.861 176.600 -0.024 0.000 0.985 5 E CA 0.682 57.072 56.400 -0.018 0.000 0.801 5 E CB -0.183 29.505 29.700 -0.020 0.000 0.750 5 E HN 0.335 nan 8.360 nan 0.000 0.452 6 L N 0.711 121.913 121.223 -0.034 0.000 2.079 6 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 6 L C 2.719 179.576 176.870 -0.021 0.000 1.081 6 L CA 1.211 56.031 54.840 -0.033 0.000 0.752 6 L CB -0.427 41.607 42.059 -0.040 0.000 0.896 6 L HN 0.130 nan 8.230 nan 0.000 0.433 7 Q N 0.704 120.493 119.800 -0.017 0.000 2.079 7 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 7 Q C 2.103 178.098 176.000 -0.009 0.000 0.974 7 Q CA 1.652 57.448 55.803 -0.012 0.000 0.840 7 Q CB 0.024 28.756 28.738 -0.010 0.000 0.898 7 Q HN 0.310 nan 8.270 nan 0.000 0.430 8 K N 0.009 120.405 120.400 -0.008 0.000 2.097 8 K HA -0.129 4.190 4.320 -0.000 0.000 0.206 8 K C 1.653 178.250 176.600 -0.004 0.000 1.049 8 K CA 1.276 57.560 56.287 -0.005 0.000 0.933 8 K CB -0.048 32.450 32.500 -0.003 0.000 0.717 8 K HN 0.279 nan 8.250 nan 0.000 0.442 9 D N 1.141 121.537 120.400 -0.007 0.000 2.097 9 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 9 D C 1.849 178.146 176.300 -0.005 0.000 0.989 9 D CA 0.853 54.849 54.000 -0.006 0.000 0.827 9 D CB -0.267 40.527 40.800 -0.010 0.000 0.966 9 D HN 0.005 nan 8.370 nan 0.000 0.456 10 L N 1.262 122.480 121.223 -0.008 0.000 2.017 10 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 10 L C 2.127 178.994 176.870 -0.005 0.000 1.073 10 L CA 1.841 56.677 54.840 -0.007 0.000 0.745 10 L CB -0.591 41.463 42.059 -0.008 0.000 0.894 10 L HN 0.015 nan 8.230 nan 0.000 0.432 11 E N -0.707 119.490 120.200 -0.004 0.000 2.077 11 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 11 E C 2.118 178.717 176.600 -0.002 0.000 0.989 11 E CA 1.486 57.884 56.400 -0.003 0.000 0.800 11 E CB -0.149 29.549 29.700 -0.003 0.000 0.746 11 E HN 0.696 nan 8.360 nan 0.000 0.452 12 E N -0.209 119.990 120.200 -0.002 0.000 2.047 12 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 12 E C 2.101 178.701 176.600 -0.000 0.000 0.987 12 E CA 1.330 57.729 56.400 -0.000 0.000 0.799 12 E CB 0.107 29.808 29.700 0.000 0.000 0.752 12 E HN 0.157 nan 8.360 nan 0.000 0.449 13 V N 1.371 121.284 119.914 -0.001 0.000 2.392 13 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 13 V C 2.256 178.350 176.094 -0.001 0.000 1.059 13 V CA 2.102 64.401 62.300 -0.001 0.000 1.051 13 V CB -0.446 31.376 31.823 -0.001 0.000 0.658 13 V HN 0.255 nan 8.190 nan 0.000 0.455 14 K N -0.390 120.009 120.400 -0.001 0.000 2.026 14 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 14 K C 2.079 178.679 176.600 -0.001 0.000 1.048 14 K CA 1.458 57.744 56.287 -0.001 0.000 0.929 14 K CB -0.436 32.062 32.500 -0.002 0.000 0.713 14 K HN 0.325 nan 8.250 nan 0.000 0.439 15 V N 1.925 121.839 119.914 -0.001 0.000 2.287 15 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 15 V C 2.207 178.301 176.094 -0.000 0.000 1.053 15 V CA 1.690 63.990 62.300 -0.000 0.000 1.027 15 V CB -0.410 31.413 31.823 -0.000 0.000 0.646 15 V HN 0.283 nan 8.190 nan 0.000 0.447 16 L N -0.940 120.283 121.223 0.000 0.000 2.109 16 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 16 L C 2.421 179.291 176.870 0.000 0.000 1.086 16 L CA 0.910 55.750 54.840 0.000 0.000 0.760 16 L CB -0.573 41.486 42.059 0.001 0.000 0.910 16 L HN 0.339 nan 8.230 nan 0.000 0.437 17 L N 0.267 121.490 121.223 0.000 0.000 2.046 17 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 17 L C 2.356 179.226 176.870 -0.000 0.000 1.077 17 L CA 1.789 56.629 54.840 -0.000 0.000 0.747 17 L CB -0.506 41.553 42.059 -0.000 0.000 0.896 17 L HN 0.213 nan 8.230 nan 0.000 0.432 18 E N -0.522 119.678 120.200 -0.000 0.000 2.118 18 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 18 E C 2.004 178.604 176.600 -0.000 0.000 0.992 18 E CA 1.490 57.889 56.400 -0.000 0.000 0.804 18 E CB -0.095 29.605 29.700 -0.000 0.000 0.741 18 E HN 0.537 nan 8.360 nan 0.000 0.458 19 K N 0.263 120.663 120.400 0.000 0.000 2.305 19 K HA 0.117 4.437 4.320 -0.000 0.000 0.199 19 K C 0.646 177.246 176.600 0.000 0.000 1.047 19 K CA 0.157 56.444 56.287 0.000 0.000 0.976 19 K CB 0.373 32.873 32.500 0.000 0.000 0.765 19 K HN -0.016 nan 8.250 nan 0.000 0.474 20 A N 1.233 124.053 122.820 0.000 0.000 2.371 20 A HA 0.144 4.464 4.320 -0.000 0.000 0.257 20 A C 1.050 178.634 177.584 0.000 0.000 1.089 20 A CA 0.101 52.138 52.037 0.000 0.000 0.794 20 A CB 0.385 19.386 19.000 0.000 0.000 1.029 20 A HN 0.306 nan 8.150 nan 0.000 0.488 21 T N -0.918 113.636 114.554 0.000 0.000 2.989 21 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 21 T C 0.655 175.355 174.700 0.000 0.000 0.981 21 T CA -0.274 61.827 62.100 0.000 0.000 0.980 21 T CB 0.077 68.945 68.868 0.000 0.000 1.133 21 T HN 0.519 nan 8.240 nan 0.000 0.489 22 R N 2.195 122.696 120.500 0.000 0.000 2.438 22 R HA 0.360 4.700 4.340 -0.000 0.000 0.287 22 R C 1.269 177.569 176.300 0.001 0.000 1.077 22 R CA -0.214 55.886 56.100 0.001 0.000 1.034 22 R CB 1.200 31.500 30.300 0.001 0.000 0.993 22 R HN 0.395 nan 8.270 nan 0.000 0.459 23 K N 3.449 123.850 120.400 0.000 0.000 2.063 23 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 23 K C 1.829 178.429 176.600 0.001 0.000 1.048 23 K CA 1.882 58.169 56.287 0.000 0.000 0.928 23 K CB 0.111 32.611 32.500 0.000 0.000 0.713 23 K HN 0.539 nan 8.250 nan 0.000 0.442 24 R N -0.012 120.488 120.500 0.001 0.000 2.148 24 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 24 R C 1.809 178.109 176.300 0.001 0.000 1.103 24 R CA 1.314 57.414 56.100 0.001 0.000 0.983 24 R CB -0.397 29.904 30.300 0.001 0.000 0.874 24 R HN 0.026 nan 8.270 nan 0.000 0.451 25 V N 1.515 121.430 119.914 0.001 0.000 2.407 25 V HA -0.099 4.020 4.120 -0.000 0.000 0.245 25 V C 2.528 178.623 176.094 0.001 0.000 1.041 25 V CA 1.673 63.974 62.300 0.001 0.000 1.040 25 V CB -0.568 31.255 31.823 0.001 0.000 0.671 25 V HN 0.311 nan 8.190 nan 0.000 0.455 26 R N 0.258 120.758 120.500 0.001 0.000 2.091 26 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 26 R C 2.098 178.398 176.300 0.000 0.000 1.136 26 R CA 1.874 57.974 56.100 0.000 0.000 0.959 26 R CB -0.508 29.793 30.300 0.000 0.000 0.856 26 R HN 0.517 nan 8.270 nan 0.000 0.437 27 D N 0.513 120.913 120.400 0.001 0.000 2.097 27 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 27 D C 1.842 178.143 176.300 0.001 0.000 0.989 27 D CA 1.581 55.581 54.000 0.001 0.000 0.827 27 D CB -0.302 40.498 40.800 0.001 0.000 0.966 27 D HN 0.252 nan 8.370 nan 0.000 0.456 28 A N 0.623 123.444 122.820 0.001 0.000 1.902 28 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 28 A C 2.403 179.988 177.584 0.001 0.000 1.181 28 A CA 0.928 52.966 52.037 0.001 0.000 0.623 28 A CB -0.769 18.232 19.000 0.002 0.000 0.818 28 A HN 0.203 nan 8.150 nan 0.000 0.443 29 L N -0.802 120.422 121.223 0.001 0.000 2.156 29 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 29 L C 2.704 179.574 176.870 0.000 0.000 1.095 29 L CA 1.530 56.371 54.840 0.001 0.000 0.770 29 L CB -0.660 41.400 42.059 0.001 0.000 0.914 29 L HN 0.342 nan 8.230 nan 0.000 0.439 30 T N -0.114 114.440 114.554 -0.000 0.000 2.746 30 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 30 T C 2.017 176.717 174.700 -0.001 0.000 1.039 30 T CA 1.289 63.389 62.100 -0.000 0.000 1.142 30 T CB -0.179 68.689 68.868 -0.000 0.000 0.866 30 T HN 0.440 nan 8.240 nan 0.000 0.444 31 A N 1.620 124.440 122.820 -0.000 0.000 1.898 31 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 31 A C 2.332 179.916 177.584 -0.000 0.000 1.181 31 A CA 1.167 53.204 52.037 -0.000 0.000 0.620 31 A CB -0.359 18.641 19.000 0.001 0.000 0.819 31 A HN 0.302 nan 8.150 nan 0.000 0.442 32 E N -0.056 120.144 120.200 0.000 0.000 2.077 32 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 32 E C 1.995 178.594 176.600 -0.002 0.000 0.989 32 E CA 1.393 57.793 56.400 -0.000 0.000 0.800 32 E CB -0.303 29.398 29.700 0.001 0.000 0.746 32 E HN 0.728 nan 8.360 nan 0.000 0.452 33 K N 0.632 121.030 120.400 -0.002 0.000 2.032 33 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 33 K C 2.377 178.974 176.600 -0.004 0.000 1.048 33 K CA 1.637 57.922 56.287 -0.003 0.000 0.927 33 K CB -0.179 32.319 32.500 -0.003 0.000 0.712 33 K HN -0.042 nan 8.250 nan 0.000 0.441 34 S N 0.623 116.321 115.700 -0.003 0.000 2.368 34 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 34 S C 1.952 176.549 174.600 -0.005 0.000 1.030 34 S CA 1.690 59.888 58.200 -0.004 0.000 0.999 34 S CB -0.226 62.972 63.200 -0.002 0.000 0.844 34 S HN 0.418 nan 8.310 nan 0.000 0.459 35 K N 0.413 120.810 120.400 -0.004 0.000 2.026 35 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 35 K C 1.995 178.589 176.600 -0.009 0.000 1.048 35 K CA 1.830 58.113 56.287 -0.005 0.000 0.929 35 K CB -0.332 32.166 32.500 -0.003 0.000 0.713 35 K HN 0.468 nan 8.250 nan 0.000 0.439 36 I N 1.171 121.735 120.570 -0.010 0.000 2.252 36 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 36 I C 2.147 178.256 176.117 -0.014 0.000 1.102 36 I CA 1.280 62.572 61.300 -0.014 0.000 1.385 36 I CB -0.222 37.771 38.000 -0.013 0.000 1.064 36 I HN 0.261 nan 8.210 nan 0.000 0.414 37 E N 0.321 120.515 120.200 -0.010 0.000 2.085 37 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 37 E C 2.147 178.741 176.600 -0.010 0.000 0.994 37 E CA 1.853 58.247 56.400 -0.010 0.000 0.801 37 E CB -0.152 29.544 29.700 -0.007 0.000 0.743 37 E HN 0.451 nan 8.360 nan 0.000 0.453 38 T N 0.924 115.473 114.554 -0.010 0.000 2.746 38 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 38 T C 1.582 176.274 174.700 -0.013 0.000 1.039 38 T CA 1.233 63.328 62.100 -0.009 0.000 1.142 38 T CB -0.171 68.692 68.868 -0.008 0.000 0.866 38 T HN 0.220 nan 8.240 nan 0.000 0.444 39 E N 0.476 120.666 120.200 -0.017 0.000 2.118 39 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 39 E C 2.099 178.685 176.600 -0.024 0.000 0.992 39 E CA 0.910 57.296 56.400 -0.024 0.000 0.804 39 E CB -0.241 29.439 29.700 -0.034 0.000 0.741 39 E HN 0.483 nan 8.360 nan 0.000 0.458 40 I N 0.993 121.550 120.570 -0.021 0.000 2.202 40 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 40 I C 2.570 178.678 176.117 -0.015 0.000 1.091 40 I CA 0.993 62.281 61.300 -0.019 0.000 1.368 40 I CB -0.146 37.844 38.000 -0.017 0.000 1.058 40 I HN -0.005 nan 8.210 nan 0.000 0.410 41 K N 0.944 121.337 120.400 -0.012 0.000 2.147 41 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 41 K C 1.752 178.346 176.600 -0.010 0.000 1.049 41 K CA 1.428 57.709 56.287 -0.010 0.000 0.936 41 K CB -0.019 32.476 32.500 -0.008 0.000 0.722 41 K HN 0.249 nan 8.250 nan 0.000 0.446 42 N N 1.228 119.922 118.700 -0.011 0.000 2.381 42 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 42 N C 0.953 176.456 175.510 -0.011 0.000 1.025 42 N CA 0.941 53.985 53.050 -0.010 0.000 0.888 42 N CB 0.059 38.539 38.487 -0.012 0.000 0.965 42 N HN 0.276 nan 8.380 nan 0.000 0.438 43 K N 0.252 120.644 120.400 -0.013 0.000 2.439 43 K HA -0.010 4.309 4.320 -0.000 0.000 0.197 43 K C 1.090 177.685 176.600 -0.009 0.000 1.041 43 K CA -0.208 56.072 56.287 -0.012 0.000 0.970 43 K CB 0.120 32.611 32.500 -0.015 0.000 0.773 43 K HN 0.238 nan 8.250 nan 0.000 0.479 44 M N 0.000 119.595 119.600 -0.008 0.000 2.572 44 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 44 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 44 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 44 M HN 0.000 nan 8.290 nan 0.000 0.411